4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol

C20H22S — CID 173376467

IUPAC4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
SMILESCCCCC#Cc1ccc(CCc2ccc(S)cc2)cc1
InChIInChI=1S/C20H22S/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21)16-14-19/h7-10,13-16,21H,2-4,11-12H2,1H3
InChIKeyAYLMXCMAAUHCMH-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.30
Rot. Bonds5

About 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol

4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol (PubChem CID 173376467) has the molecular formula C20H22S and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol.

Molecular Properties

Compound Name4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
PubChem CID173376467
Molecular FormulaC20H22S
Molecular Weight294.46 g/mol
Exact Mass294.14
IUPAC Name4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
SMILESCCCCC#Cc1ccc(CCc2ccc(S)cc2)cc1
InChIInChI=1S/C20H22S/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21)16-14-19/h7-10,13-16,21H,2-4,11-12H2,1H3
InChIKeyAYLMXCMAAUHCMH-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-hept-2-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 18940096
(4-hex-1-ynylphenyl)methanol
CID 101212882
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
4-hex-1-ynylaniline
CID 11845914
1-butyl-4-but-1-ynylbenzene
CID 173385360
2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
CID 19013835
1-(4-hex-1-ynylphenyl)butan-2-amine
CID 170888706
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol?
The IUPAC name of 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol (CID 173376467) is 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol.
What is the SMILES notation for 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol?
The canonical SMILES for 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol is CCCCC#Cc1ccc(CCc2ccc(S)cc2)cc1.
What is the InChIKey of 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol?
The InChIKey is AYLMXCMAAUHCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21)16-14-19/h7-10,13-16,21H,2-4,11-12H2,1H3.
What are the key properties of 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol?
4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol has a molecular weight of 294.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol is sourced from PubChem (CID 173376467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).